REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE STKKKPLTQE QLEDARRLKA IYEKKKNELG LSQESVADKM GMGQSGVGAL DATA SEQUENCE FNGINALNAY NAALLAKILK VSVEEFSPSI AREIYEMYEA VSMQPSLRSE DATA SEQUENCE YEYPVFSHVQ AGMFSPELRT FTKGDAERWV STTKKASDSA FWLEVEGNSM DATA SEQUENCE TAPTGSKPSF PDGMLILVDP EQAVEPGDFC IARLGGDEFT FKKLIRGSGQ DATA SEQUENCE VFLQPLNPQY PMIPXXESCS VVGKVIASQW PEETFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 T N 0.428 114.984 114.554 0.003 0.000 3.123 2 T HA 0.068 4.418 4.350 -0.000 0.000 0.259 2 T C 1.441 176.142 174.700 0.003 0.000 0.871 2 T CA -0.063 62.039 62.100 0.003 0.000 0.857 2 T CB 0.028 68.897 68.868 0.002 0.000 1.267 2 T HN 0.669 nan 8.240 nan 0.000 0.556 3 K N 1.632 122.034 120.400 0.003 0.000 2.360 3 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 3 K C 1.233 177.835 176.600 0.004 0.000 1.046 3 K CA 0.856 57.145 56.287 0.004 0.000 0.945 3 K CB 0.347 32.849 32.500 0.004 0.000 0.750 3 K HN 0.191 nan 8.250 nan 0.000 0.464 4 K N 0.692 121.095 120.400 0.004 0.000 3.169 4 K HA 0.191 4.511 4.320 -0.000 0.000 0.251 4 K C -0.629 175.974 176.600 0.005 0.000 0.992 4 K CA -0.776 55.514 56.287 0.005 0.000 1.643 4 K CB 0.417 32.921 32.500 0.006 0.000 2.979 4 K HN -0.209 nan 8.250 nan 0.000 0.905 5 K N 2.865 123.269 120.400 0.005 0.000 2.339 5 K HA 0.247 4.567 4.320 -0.000 0.000 0.264 5 K C -2.546 174.056 176.600 0.004 0.000 0.986 5 K CA -2.135 54.155 56.287 0.005 0.000 0.866 5 K CB 1.024 33.528 32.500 0.006 0.000 1.103 5 K HN 0.140 nan 8.250 nan 0.000 0.441 6 P HA 0.064 nan 4.420 nan 0.000 0.266 6 P C -0.735 176.566 177.300 0.001 0.000 1.215 6 P CA -0.184 62.917 63.100 0.002 0.000 0.763 6 P CB 0.234 31.934 31.700 0.001 0.000 0.806 7 L N 1.270 122.495 121.223 0.002 0.000 2.296 7 L HA 0.762 5.101 4.340 -0.000 0.000 0.286 7 L C -0.712 176.158 176.870 0.001 0.000 1.023 7 L CA -0.297 54.544 54.840 0.002 0.000 0.812 7 L CB 1.774 43.835 42.059 0.004 0.000 1.223 7 L HN 0.114 nan 8.230 nan 0.000 0.421 8 T N 1.936 116.490 114.554 -0.000 0.000 2.928 8 T HA 0.166 4.515 4.350 -0.000 0.000 0.296 8 T C 0.413 175.112 174.700 -0.002 0.000 1.000 8 T CA -0.309 61.790 62.100 -0.002 0.000 0.989 8 T CB 1.951 70.816 68.868 -0.004 0.000 1.005 8 T HN 0.738 nan 8.240 nan 0.000 0.442 9 Q N 2.400 122.200 119.800 -0.001 0.000 1.850 9 Q HA -0.272 4.068 4.340 -0.000 0.000 0.285 9 Q C 1.810 177.810 176.000 -0.001 0.000 1.057 9 Q CA 2.132 57.935 55.803 0.001 0.000 0.892 9 Q CB -0.257 28.481 28.738 0.000 0.000 1.003 9 Q HN 0.852 nan 8.270 nan 0.000 0.422 10 E N -0.159 120.038 120.200 -0.005 0.000 2.085 10 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 10 E C 1.709 178.302 176.600 -0.013 0.000 0.994 10 E CA 0.753 57.148 56.400 -0.009 0.000 0.801 10 E CB -0.047 29.644 29.700 -0.016 0.000 0.743 10 E HN 0.426 nan 8.360 nan 0.000 0.453 11 Q N -0.165 119.627 119.800 -0.013 0.000 2.624 11 Q HA -0.119 4.221 4.340 -0.000 0.000 0.219 11 Q C 1.374 177.368 176.000 -0.010 0.000 0.973 11 Q CA 0.504 56.299 55.803 -0.015 0.000 0.983 11 Q CB 0.134 28.865 28.738 -0.012 0.000 0.992 11 Q HN 0.374 nan 8.270 nan 0.000 0.574 12 L N -1.847 119.373 121.223 -0.005 0.000 2.769 12 L HA 0.012 4.351 4.340 -0.000 0.000 0.175 12 L C 1.350 178.227 176.870 0.012 0.000 1.099 12 L CA 0.084 54.925 54.840 0.003 0.000 0.876 12 L CB -0.335 41.729 42.059 0.007 0.000 1.498 12 L HN 0.021 nan 8.230 nan 0.000 0.499 13 E N 0.522 120.731 120.200 0.015 0.000 2.533 13 E HA -0.138 4.212 4.350 -0.000 0.000 0.201 13 E C 0.793 177.416 176.600 0.038 0.000 1.097 13 E CA 0.708 57.125 56.400 0.028 0.000 0.887 13 E CB -0.633 29.082 29.700 0.025 0.000 0.855 13 E HN 0.362 nan 8.360 nan 0.000 0.540 14 D N 1.333 121.748 120.400 0.025 0.000 2.117 14 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 14 D C 1.872 178.237 176.300 0.109 0.000 0.982 14 D CA 1.754 55.773 54.000 0.032 0.000 0.828 14 D CB -0.345 40.438 40.800 -0.029 0.000 0.967 14 D HN 0.391 nan 8.370 nan 0.000 0.464 15 A N 1.373 124.243 122.820 0.083 0.000 1.930 15 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 15 A C 2.160 179.826 177.584 0.137 0.000 1.175 15 A CA 1.438 53.533 52.037 0.097 0.000 0.627 15 A CB -0.510 18.498 19.000 0.013 0.000 0.815 15 A HN 0.113 nan 8.150 nan 0.000 0.443 16 R N -0.032 120.533 120.500 0.109 0.000 2.122 16 R HA -0.244 4.096 4.340 -0.000 0.000 0.236 16 R C 2.329 178.704 176.300 0.126 0.000 1.129 16 R CA 2.108 58.273 56.100 0.107 0.000 0.925 16 R CB -0.495 29.850 30.300 0.076 0.000 0.850 16 R HN 0.553 nan 8.270 nan 0.000 0.431 17 R N 0.251 120.826 120.500 0.126 0.000 2.159 17 R HA -0.250 4.089 4.340 -0.000 0.000 0.249 17 R C 2.457 178.863 176.300 0.177 0.000 1.136 17 R CA 2.104 58.292 56.100 0.147 0.000 0.951 17 R CB -0.975 29.426 30.300 0.167 0.000 0.876 17 R HN 0.291 nan 8.270 nan 0.000 0.440 18 L N 1.408 122.764 121.223 0.222 0.000 1.933 18 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 18 L C 2.406 179.374 176.870 0.162 0.000 1.078 18 L CA 2.000 56.929 54.840 0.149 0.000 0.773 18 L CB -0.591 41.556 42.059 0.145 0.000 0.890 18 L HN 0.051 nan 8.230 nan 0.000 0.434 19 K N -0.910 119.617 120.400 0.212 0.000 2.173 19 K HA -0.249 4.070 4.320 -0.000 0.000 0.207 19 K C 1.903 178.636 176.600 0.221 0.000 1.046 19 K CA 1.399 57.824 56.287 0.231 0.000 0.929 19 K CB -0.312 32.293 32.500 0.176 0.000 0.720 19 K HN 0.553 nan 8.250 nan 0.000 0.453 20 A N 1.458 124.368 122.820 0.151 0.000 1.873 20 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 20 A C 1.992 179.629 177.584 0.089 0.000 1.193 20 A CA 1.618 53.718 52.037 0.106 0.000 0.629 20 A CB -0.478 18.575 19.000 0.088 0.000 0.826 20 A HN 0.290 nan 8.150 nan 0.000 0.447 21 I N -1.640 118.987 120.570 0.096 0.000 2.439 21 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 21 I C 2.278 178.435 176.117 0.066 0.000 1.139 21 I CA 1.023 62.360 61.300 0.062 0.000 1.438 21 I CB -1.504 36.526 38.000 0.050 0.000 1.085 21 I HN 0.576 nan 8.210 nan 0.000 0.427 22 Y N 2.738 123.023 120.300 -0.026 0.000 1.993 22 Y HA -0.304 4.245 4.550 -0.000 0.000 0.267 22 Y C 2.529 178.401 175.900 -0.046 0.000 1.155 22 Y CA 2.089 60.163 58.100 -0.043 0.000 1.105 22 Y CB -0.581 37.855 38.460 -0.040 0.000 0.960 22 Y HN 0.196 nan 8.280 nan 0.000 0.486 23 E N 0.179 120.213 120.200 -0.277 0.000 2.171 23 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 23 E C 2.172 178.624 176.600 -0.247 0.000 0.997 23 E CA 1.451 57.621 56.400 -0.384 0.000 0.810 23 E CB -0.179 29.427 29.700 -0.156 0.000 0.738 23 E HN 0.576 nan 8.360 nan 0.000 0.467 24 K N 0.467 120.783 120.400 -0.140 0.000 2.097 24 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 24 K C 1.873 178.407 176.600 -0.111 0.000 1.049 24 K CA 0.970 57.200 56.287 -0.096 0.000 0.933 24 K CB 0.070 32.542 32.500 -0.047 0.000 0.717 24 K HN -0.043 nan 8.250 nan 0.000 0.442 25 K N 0.417 120.739 120.400 -0.130 0.000 2.353 25 K HA -0.016 4.303 4.320 -0.000 0.000 0.195 25 K C 1.597 178.098 176.600 -0.165 0.000 1.031 25 K CA 0.108 56.328 56.287 -0.111 0.000 1.079 25 K CB 0.531 32.994 32.500 -0.062 0.000 0.857 25 K HN 0.026 nan 8.250 nan 0.000 0.535 26 K N 1.243 121.451 120.400 -0.319 0.000 2.113 26 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 26 K C 0.829 177.292 176.600 -0.229 0.000 1.047 26 K CA 2.229 58.249 56.287 -0.445 0.000 0.928 26 K CB -0.251 31.633 32.500 -1.027 0.000 0.716 26 K HN 0.095 nan 8.250 nan 0.000 0.446 27 N N -0.060 118.534 118.700 -0.178 0.000 2.236 27 N HA 0.011 4.751 4.740 -0.000 0.000 0.196 27 N C 0.820 176.285 175.510 -0.075 0.000 1.114 27 N CA 0.405 53.389 53.050 -0.109 0.000 0.859 27 N CB 0.427 38.856 38.487 -0.097 0.000 0.982 27 N HN 0.560 nan 8.380 nan 0.000 0.493 28 E N 0.801 120.955 120.200 -0.077 0.000 2.371 28 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 28 E C 1.546 178.124 176.600 -0.038 0.000 1.012 28 E CA 0.572 56.941 56.400 -0.053 0.000 0.860 28 E CB 0.037 29.707 29.700 -0.051 0.000 0.811 28 E HN 0.364 nan 8.360 nan 0.000 0.502 29 L N -0.722 120.479 121.223 -0.036 0.000 2.316 29 L HA 0.374 4.714 4.340 -0.000 0.000 0.207 29 L C 0.881 177.740 176.870 -0.018 0.000 1.070 29 L CA 0.857 55.684 54.840 -0.021 0.000 0.820 29 L CB 0.585 42.636 42.059 -0.013 0.000 0.992 29 L HN 0.374 nan 8.230 nan 0.000 0.466 30 G N 0.705 109.492 108.800 -0.022 0.000 2.325 30 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.214 30 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.214 30 G C -0.906 173.987 174.900 -0.011 0.000 1.087 30 G CA -0.058 45.031 45.100 -0.018 0.000 0.811 30 G HN 0.179 nan 8.290 nan 0.000 0.486 31 L N 0.144 121.359 121.223 -0.014 0.000 2.386 31 L HA 0.869 5.209 4.340 -0.000 0.000 0.271 31 L C 0.677 177.553 176.870 0.009 0.000 0.993 31 L CA -0.446 54.399 54.840 0.008 0.000 0.819 31 L CB 1.879 43.958 42.059 0.034 0.000 1.294 31 L HN 0.076 nan 8.230 nan 0.000 0.414 32 S N 2.124 117.836 115.700 0.021 0.000 2.582 32 S HA 0.275 4.745 4.470 -0.000 0.000 0.159 32 S C 0.696 175.339 174.600 0.071 0.000 0.918 32 S CA 0.148 58.364 58.200 0.027 0.000 1.287 32 S CB 0.199 63.405 63.200 0.010 0.000 0.667 32 S HN 0.838 nan 8.310 nan 0.000 0.462 33 Q N -0.856 118.963 119.800 0.032 0.000 2.399 33 Q HA 0.155 4.495 4.340 -0.000 0.000 0.205 33 Q C 1.238 177.233 176.000 -0.008 0.000 0.733 33 Q CA 0.035 55.837 55.803 -0.002 0.000 0.916 33 Q CB 0.017 28.731 28.738 -0.039 0.000 1.299 33 Q HN 0.291 nan 8.270 nan 0.000 0.455 34 E N 0.782 120.981 120.200 -0.002 0.000 2.393 34 E HA -0.152 4.198 4.350 -0.000 0.000 0.201 34 E C 1.409 178.013 176.600 0.008 0.000 1.025 34 E CA 1.793 58.194 56.400 0.002 0.000 0.856 34 E CB 0.139 29.840 29.700 0.002 0.000 0.771 34 E HN 0.389 nan 8.360 nan 0.000 0.526 35 S N -1.887 113.821 115.700 0.013 0.000 2.458 35 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 35 S C 1.915 176.527 174.600 0.019 0.000 1.019 35 S CA 0.629 58.839 58.200 0.017 0.000 0.937 35 S CB 0.094 63.307 63.200 0.022 0.000 0.788 35 S HN 0.130 nan 8.310 nan 0.000 0.511 36 V N 2.255 122.182 119.914 0.021 0.000 2.535 36 V HA 0.107 4.227 4.120 -0.000 0.000 0.246 36 V C 3.026 179.133 176.094 0.021 0.000 1.045 36 V CA 1.055 63.370 62.300 0.025 0.000 1.058 36 V CB -1.466 30.376 31.823 0.032 0.000 0.689 36 V HN 0.568 nan 8.190 nan 0.000 0.461 37 A N 0.272 123.103 122.820 0.017 0.000 1.869 37 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 37 A C 1.493 179.083 177.584 0.010 0.000 1.203 37 A CA 2.220 54.266 52.037 0.015 0.000 0.638 37 A CB -0.568 18.439 19.000 0.011 0.000 0.831 37 A HN 0.551 nan 8.150 nan 0.000 0.450 38 D N -2.696 117.709 120.400 0.009 0.000 2.414 38 D HA 0.221 4.861 4.640 -0.000 0.000 0.259 38 D C 0.924 177.228 176.300 0.007 0.000 1.269 38 D CA 0.265 54.270 54.000 0.008 0.000 1.028 38 D CB 0.521 41.326 40.800 0.009 0.000 1.093 38 D HN 0.286 nan 8.370 nan 0.000 0.545 39 K N -1.482 118.922 120.400 0.007 0.000 6.035 39 K HA -0.306 4.014 4.320 -0.000 0.000 0.451 39 K C 1.646 178.244 176.600 -0.003 0.000 0.399 39 K CA 1.890 58.180 56.287 0.005 0.000 1.899 39 K CB -1.202 31.302 32.500 0.007 0.000 0.814 39 K HN 0.574 nan 8.250 nan 0.000 0.694 40 M N -0.094 119.500 119.600 -0.011 0.000 2.115 40 M HA -0.041 4.439 4.480 -0.000 0.000 0.261 40 M C 0.997 177.281 176.300 -0.026 0.000 1.079 40 M CA 2.766 58.044 55.300 -0.036 0.000 1.143 40 M CB 0.567 33.141 32.600 -0.044 0.000 1.332 40 M HN 0.456 nan 8.290 nan 0.000 0.421 41 G N 1.498 110.293 108.800 -0.009 0.000 2.189 41 G HA2 0.005 3.965 3.960 -0.000 0.000 0.113 41 G HA3 0.005 3.965 3.960 -0.000 0.000 0.113 41 G C -0.516 174.389 174.900 0.008 0.000 1.038 41 G CA 0.119 45.223 45.100 0.006 0.000 0.704 41 G HN 0.633 nan 8.290 nan 0.000 0.490 42 M N -1.182 118.421 119.600 0.004 0.000 2.365 42 M HA 0.747 5.227 4.480 -0.000 0.000 0.288 42 M C 0.306 176.614 176.300 0.012 0.000 1.152 42 M CA -0.283 55.022 55.300 0.008 0.000 0.948 42 M CB 0.639 33.242 32.600 0.004 0.000 1.729 42 M HN 1.335 nan 8.290 nan 0.000 0.487 43 G N 1.661 110.469 108.800 0.014 0.000 2.765 43 G HA2 0.086 4.046 3.960 -0.000 0.000 0.230 43 G HA3 0.086 4.046 3.960 -0.000 0.000 0.230 43 G C 0.276 175.189 174.900 0.020 0.000 1.238 43 G CA -0.079 45.030 45.100 0.016 0.000 0.854 43 G HN 0.900 nan 8.290 nan 0.000 0.579 44 Q N 0.532 120.342 119.800 0.016 0.000 2.049 44 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 44 Q C 3.011 179.023 176.000 0.020 0.000 0.971 44 Q CA 1.556 57.367 55.803 0.014 0.000 0.833 44 Q CB -0.536 28.204 28.738 0.003 0.000 0.896 44 Q HN 0.618 nan 8.270 nan 0.000 0.434 45 S N 0.099 115.809 115.700 0.018 0.000 2.389 45 S HA -0.221 4.248 4.470 -0.000 0.000 0.231 45 S C 1.766 176.388 174.600 0.036 0.000 1.052 45 S CA 1.443 59.657 58.200 0.022 0.000 1.053 45 S CB -0.637 62.574 63.200 0.017 0.000 0.886 45 S HN 0.657 nan 8.310 nan 0.000 0.456 46 G N 0.778 109.599 108.800 0.034 0.000 2.404 46 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 46 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 46 G C 1.466 176.405 174.900 0.065 0.000 1.174 46 G CA 0.905 46.028 45.100 0.037 0.000 0.780 46 G HN 0.426 nan 8.290 nan 0.000 0.537 47 V N 1.644 121.610 119.914 0.087 0.000 2.223 47 V HA -0.048 4.071 4.120 -0.000 0.000 0.244 47 V C 3.191 179.524 176.094 0.398 0.000 1.045 47 V CA 2.077 64.489 62.300 0.186 0.000 1.000 47 V CB -1.265 30.638 31.823 0.134 0.000 0.635 47 V HN 0.422 nan 8.190 nan 0.000 0.445 48 G N -0.775 108.126 108.800 0.169 0.000 2.532 48 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.222 48 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.222 48 G C 1.526 176.553 174.900 0.212 0.000 1.102 48 G CA 1.279 46.400 45.100 0.035 0.000 0.742 48 G HN 0.658 nan 8.290 nan 0.000 0.577 49 A N -0.218 122.746 122.820 0.240 0.000 2.014 49 A HA 0.400 4.720 4.320 -0.000 0.000 0.210 49 A C 2.194 179.876 177.584 0.163 0.000 1.188 49 A CA 0.773 52.908 52.037 0.162 0.000 0.731 49 A CB -0.217 18.831 19.000 0.080 0.000 0.858 49 A HN 0.334 nan 8.150 nan 0.000 0.464 50 L N -0.492 120.792 121.223 0.101 0.000 1.978 50 L HA -0.258 4.082 4.340 -0.000 0.000 0.218 50 L C 2.301 179.129 176.870 -0.070 0.000 1.075 50 L CA 2.428 57.211 54.840 -0.097 0.000 0.767 50 L CB -0.549 41.298 42.059 -0.353 0.000 0.890 50 L HN 0.471 nan 8.230 nan 0.000 0.434 51 F N -0.419 119.503 119.950 -0.047 0.000 2.271 51 F HA -0.277 4.250 4.527 -0.000 0.000 0.302 51 F C 2.057 177.845 175.800 -0.019 0.000 1.063 51 F CA 1.027 58.999 58.000 -0.046 0.000 1.362 51 F CB -0.831 38.104 39.000 -0.107 0.000 1.060 51 F HN 0.260 nan 8.300 nan 0.000 0.521 52 N N 0.176 118.985 118.700 0.181 0.000 2.449 52 N HA 0.048 4.788 4.740 -0.000 0.000 0.191 52 N C 1.759 177.307 175.510 0.063 0.000 1.161 52 N CA 0.992 54.105 53.050 0.104 0.000 0.863 52 N CB 0.206 38.742 38.487 0.081 0.000 0.980 52 N HN 0.426 nan 8.380 nan 0.000 0.458 53 G N 0.817 109.647 108.800 0.050 0.000 2.184 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 53 G C 0.927 175.836 174.900 0.016 0.000 0.975 53 G CA 0.057 45.172 45.100 0.025 0.000 0.642 53 G HN 0.302 nan 8.290 nan 0.000 0.536 54 I N 0.569 121.153 120.570 0.023 0.000 2.546 54 I HA 0.070 4.239 4.170 -0.000 0.000 0.255 54 I C 1.040 177.159 176.117 0.003 0.000 1.163 54 I CA 0.818 62.129 61.300 0.017 0.000 1.457 54 I CB -0.797 37.220 38.000 0.028 0.000 1.092 54 I HN 0.286 nan 8.210 nan 0.000 0.434 55 N N 0.747 119.440 118.700 -0.013 0.000 2.258 55 N HA 0.470 5.210 4.740 -0.000 0.000 0.299 55 N C -0.724 174.758 175.510 -0.047 0.000 1.047 55 N CA -0.297 52.735 53.050 -0.030 0.000 0.814 55 N CB 2.923 41.386 38.487 -0.039 0.000 1.413 55 N HN -0.050 nan 8.380 nan 0.000 0.478 56 A N 2.453 125.252 122.820 -0.035 0.000 2.328 56 A HA 0.377 4.697 4.320 -0.000 0.000 0.284 56 A C 0.433 177.991 177.584 -0.043 0.000 1.160 56 A CA -0.459 51.556 52.037 -0.036 0.000 0.818 56 A CB 0.150 19.137 19.000 -0.022 0.000 1.087 56 A HN 0.676 nan 8.150 nan 0.000 0.504 57 L N 2.880 124.072 121.223 -0.052 0.000 2.525 57 L HA -0.012 4.328 4.340 -0.000 0.000 0.278 57 L C 0.783 177.644 176.870 -0.015 0.000 1.218 57 L CA -0.268 54.546 54.840 -0.043 0.000 0.878 57 L CB 0.031 42.069 42.059 -0.034 0.000 1.127 57 L HN 0.952 nan 8.230 nan 0.000 0.492 58 N N 2.714 121.419 118.700 0.009 0.000 2.408 58 N HA 0.193 4.933 4.740 -0.000 0.000 0.260 58 N C 0.619 176.164 175.510 0.059 0.000 1.242 58 N CA -0.062 53.014 53.050 0.042 0.000 0.959 58 N CB 0.785 39.321 38.487 0.082 0.000 1.201 58 N HN 0.566 nan 8.380 nan 0.000 0.511 59 A N -0.541 122.321 122.820 0.069 0.000 2.131 59 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 59 A C 1.467 179.142 177.584 0.152 0.000 1.158 59 A CA 0.941 53.024 52.037 0.077 0.000 0.665 59 A CB -1.086 17.951 19.000 0.060 0.000 0.795 59 A HN 0.722 nan 8.150 nan 0.000 0.460 60 Y N 2.133 122.440 120.300 0.011 0.000 2.392 60 Y HA -0.185 4.365 4.550 0.000 0.000 0.249 60 Y C 2.163 178.080 175.900 0.029 0.000 1.032 60 Y CA 1.424 59.535 58.100 0.018 0.000 1.040 60 Y CB -1.245 37.221 38.460 0.011 0.000 1.029 60 Y HN 0.559 nan 8.280 nan 0.000 0.470 61 N N 1.263 119.765 118.700 -0.329 0.000 2.405 61 N HA -0.244 4.496 4.740 -0.000 0.000 0.189 61 N C 1.857 177.309 175.510 -0.097 0.000 1.021 61 N CA 0.943 53.765 53.050 -0.380 0.000 0.891 61 N CB -0.441 37.821 38.487 -0.374 0.000 0.955 61 N HN 0.451 nan 8.380 nan 0.000 0.443 62 A N 2.142 124.970 122.820 0.013 0.000 1.870 62 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 62 A C 2.596 180.286 177.584 0.176 0.000 1.224 62 A CA 2.550 54.668 52.037 0.135 0.000 0.650 62 A CB -1.311 17.744 19.000 0.091 0.000 0.836 62 A HN 0.480 nan 8.150 nan 0.000 0.454 63 A N -1.672 121.226 122.820 0.129 0.000 2.125 63 A HA 0.120 4.439 4.320 -0.000 0.000 0.219 63 A C 1.987 179.622 177.584 0.086 0.000 1.156 63 A CA 1.568 53.683 52.037 0.131 0.000 0.671 63 A CB -0.478 18.605 19.000 0.138 0.000 0.794 63 A HN 0.414 nan 8.150 nan 0.000 0.459 64 L N -0.563 120.672 121.223 0.021 0.000 1.988 64 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 64 L C 1.064 177.932 176.870 -0.003 0.000 1.071 64 L CA 1.252 56.081 54.840 -0.019 0.000 0.744 64 L CB -0.671 41.319 42.059 -0.115 0.000 0.893 64 L HN 0.339 nan 8.230 nan 0.000 0.433 65 L N -0.308 120.906 121.223 -0.016 0.000 2.382 65 L HA 0.260 4.600 4.340 -0.000 0.000 0.259 65 L C 0.669 177.496 176.870 -0.072 0.000 1.291 65 L CA 0.297 55.103 54.840 -0.056 0.000 1.176 65 L CB -0.658 41.338 42.059 -0.105 0.000 1.373 65 L HN 0.237 nan 8.230 nan 0.000 0.426 66 A N 0.917 123.729 122.820 -0.013 0.000 1.602 66 A HA 0.081 4.401 4.320 -0.000 0.000 0.198 66 A C 1.607 179.202 177.584 0.017 0.000 1.957 66 A CA -0.286 51.755 52.037 0.007 0.000 1.550 66 A CB 0.095 19.151 19.000 0.093 0.000 1.537 66 A HN 0.414 nan 8.150 nan 0.000 0.312 67 K N 0.049 120.465 120.400 0.026 0.000 2.574 67 K HA 0.120 4.439 4.320 -0.000 0.000 0.193 67 K C 0.860 177.468 176.600 0.013 0.000 1.035 67 K CA 0.891 57.192 56.287 0.023 0.000 0.982 67 K CB -0.128 32.389 32.500 0.029 0.000 0.795 67 K HN 0.491 nan 8.250 nan 0.000 0.491 68 I N -0.428 120.145 120.570 0.004 0.000 3.098 68 I HA -0.075 4.094 4.170 -0.000 0.000 0.241 68 I C 1.079 177.196 176.117 -0.000 0.000 1.081 68 I CA 0.669 61.971 61.300 0.003 0.000 1.487 68 I CB -0.080 37.922 38.000 0.003 0.000 1.366 68 I HN -0.079 nan 8.210 nan 0.000 0.463 69 L N 1.402 122.615 121.223 -0.016 0.000 2.779 69 L HA 0.178 4.518 4.340 -0.000 0.000 0.239 69 L C 0.227 177.084 176.870 -0.022 0.000 1.245 69 L CA -0.042 54.786 54.840 -0.021 0.000 1.064 69 L CB -0.783 41.246 42.059 -0.051 0.000 1.350 69 L HN 0.197 nan 8.230 nan 0.000 0.455 70 K N 0.208 120.604 120.400 -0.006 0.000 3.078 70 K HA -0.195 4.125 4.320 -0.000 0.000 0.261 70 K C 0.279 176.886 176.600 0.012 0.000 0.947 70 K CA 0.980 57.270 56.287 0.005 0.000 0.702 70 K CB -1.593 30.908 32.500 0.002 0.000 1.318 70 K HN 0.500 nan 8.250 nan 0.000 0.473 71 V N -3.932 115.993 119.914 0.019 0.000 6.981 71 V HA 0.681 4.801 4.120 -0.000 0.000 0.267 71 V C 0.139 176.285 176.094 0.087 0.000 1.691 71 V CA 0.301 62.630 62.300 0.049 0.000 0.587 71 V CB 1.721 33.570 31.823 0.042 0.000 1.625 71 V HN 0.507 nan 8.190 nan 0.000 0.354 72 S N -1.653 114.141 115.700 0.157 0.000 2.288 72 S HA 0.270 4.740 4.470 -0.000 0.000 0.214 72 S C 0.085 174.825 174.600 0.234 0.000 0.720 72 S CA -0.102 58.192 58.200 0.157 0.000 0.934 72 S CB -0.029 63.226 63.200 0.091 0.000 1.349 72 S HN 1.745 nan 8.310 nan 0.000 0.382 73 V N 2.024 122.134 119.914 0.326 0.000 2.351 73 V HA -0.470 3.650 4.120 -0.000 0.000 0.243 73 V C 3.115 179.117 176.094 -0.153 0.000 1.046 73 V CA 2.521 64.905 62.300 0.140 0.000 1.107 73 V CB -1.825 29.957 31.823 -0.068 0.000 0.842 73 V HN 1.066 nan 8.190 nan 0.000 0.482 74 E N 1.258 121.398 120.200 -0.099 0.000 2.312 74 E HA -0.385 3.965 4.350 -0.000 0.000 0.209 74 E C 1.901 178.503 176.600 0.002 0.000 1.047 74 E CA 2.363 58.715 56.400 -0.080 0.000 0.840 74 E CB -0.750 28.924 29.700 -0.044 0.000 0.738 74 E HN 0.871 nan 8.360 nan 0.000 0.478 75 E N -0.030 120.244 120.200 0.123 0.000 2.333 75 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 75 E C 1.480 178.250 176.600 0.283 0.000 1.007 75 E CA 1.638 58.150 56.400 0.188 0.000 0.845 75 E CB -0.167 29.656 29.700 0.205 0.000 0.766 75 E HN 0.610 nan 8.360 nan 0.000 0.507 76 F N -4.361 115.597 119.950 0.013 0.000 2.897 76 F HA 0.432 4.958 4.527 -0.000 0.000 0.364 76 F C 0.319 176.122 175.800 0.005 0.000 0.940 76 F CA -0.605 57.404 58.000 0.015 0.000 1.106 76 F CB 0.822 39.837 39.000 0.024 0.000 1.034 76 F HN -0.090 nan 8.300 nan 0.000 0.583 77 S N 1.962 117.169 115.700 -0.823 0.000 2.381 77 S HA 0.412 4.882 4.470 -0.000 0.000 0.193 77 S C -2.314 172.061 174.600 -0.376 0.000 1.287 77 S CA -1.055 56.801 58.200 -0.573 0.000 1.199 77 S CB 0.812 63.601 63.200 -0.684 0.000 1.214 77 S HN -0.102 nan 8.310 nan 0.000 0.444 78 P HA -0.133 nan 4.420 nan 0.000 0.215 78 P C 1.879 179.110 177.300 -0.115 0.000 1.153 78 P CA 1.450 64.471 63.100 -0.133 0.000 0.853 78 P CB -0.044 31.602 31.700 -0.090 0.000 0.788 79 S N -0.528 115.105 115.700 -0.112 0.000 2.413 79 S HA -0.228 4.241 4.470 -0.000 0.000 0.237 79 S C 1.744 176.294 174.600 -0.084 0.000 1.044 79 S CA 1.856 60.004 58.200 -0.086 0.000 1.024 79 S CB -1.680 61.471 63.200 -0.081 0.000 0.829 79 S HN 0.181 nan 8.310 nan 0.000 0.475 80 I N 0.868 121.363 120.570 -0.126 0.000 3.790 80 I HA 0.292 4.462 4.170 -0.000 0.000 0.305 80 I C 2.782 178.857 176.117 -0.071 0.000 1.253 80 I CA 0.428 61.670 61.300 -0.096 0.000 1.355 80 I CB -0.547 37.378 38.000 -0.126 0.000 1.137 80 I HN 0.331 nan 8.210 nan 0.000 0.435 81 A N 1.953 124.708 122.820 -0.108 0.000 1.884 81 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 81 A C 2.432 180.021 177.584 0.008 0.000 1.197 81 A CA 2.387 54.393 52.037 -0.052 0.000 0.637 81 A CB -0.784 18.168 19.000 -0.079 0.000 0.827 81 A HN 0.365 nan 8.150 nan 0.000 0.450 82 R N -0.508 119.982 120.500 -0.017 0.000 2.115 82 R HA -0.240 4.099 4.340 -0.000 0.000 0.239 82 R C 2.331 178.676 176.300 0.075 0.000 1.133 82 R CA 2.166 58.277 56.100 0.018 0.000 0.935 82 R CB -0.441 29.852 30.300 -0.012 0.000 0.853 82 R HN 0.743 nan 8.270 nan 0.000 0.433 83 E N 0.039 120.261 120.200 0.036 0.000 2.070 83 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 83 E C 1.984 178.624 176.600 0.067 0.000 1.004 83 E CA 2.001 58.425 56.400 0.041 0.000 0.805 83 E CB -0.145 29.565 29.700 0.015 0.000 0.744 83 E HN 0.467 nan 8.360 nan 0.000 0.451 84 I N -0.125 120.490 120.570 0.075 0.000 2.202 84 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 84 I C 2.392 178.577 176.117 0.112 0.000 1.091 84 I CA 1.109 62.461 61.300 0.087 0.000 1.368 84 I CB -0.458 37.593 38.000 0.086 0.000 1.058 84 I HN 0.208 nan 8.210 nan 0.000 0.410 85 Y N 2.598 122.911 120.300 0.022 0.000 2.193 85 Y HA -0.277 4.273 4.550 -0.000 0.000 0.285 85 Y C 1.785 177.722 175.900 0.061 0.000 1.166 85 Y CA 1.703 59.817 58.100 0.024 0.000 1.181 85 Y CB -0.219 38.236 38.460 -0.008 0.000 0.976 85 Y HN 0.334 nan 8.280 nan 0.000 0.520 86 E N -0.697 119.588 120.200 0.142 0.000 2.320 86 E HA 0.136 4.486 4.350 -0.000 0.000 0.234 86 E C 0.381 176.994 176.600 0.021 0.000 1.290 86 E CA 0.074 56.514 56.400 0.067 0.000 1.545 86 E CB -0.253 29.525 29.700 0.130 0.000 1.379 86 E HN 0.569 nan 8.360 nan 0.000 0.437 87 M N -1.092 118.510 119.600 0.003 0.000 2.198 87 M HA 0.117 4.597 4.480 -0.000 0.000 0.326 87 M C 1.032 177.325 176.300 -0.012 0.000 0.924 87 M CA -0.199 55.101 55.300 -0.001 0.000 1.118 87 M CB 0.359 32.967 32.600 0.015 0.000 1.947 87 M HN 0.199 nan 8.290 nan 0.000 0.662 88 Y N 2.635 122.838 120.300 -0.162 0.000 2.314 88 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 88 Y C 2.225 178.026 175.900 -0.165 0.000 1.129 88 Y CA 2.014 60.010 58.100 -0.175 0.000 1.201 88 Y CB 0.239 38.541 38.460 -0.262 0.000 0.999 88 Y HN 0.268 nan 8.280 nan 0.000 0.541 89 E N -0.321 119.864 120.200 -0.024 0.000 2.204 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 89 E C 2.200 178.755 176.600 -0.076 0.000 0.989 89 E CA 0.929 57.304 56.400 -0.042 0.000 0.824 89 E CB -0.457 29.229 29.700 -0.024 0.000 0.756 89 E HN 0.493 nan 8.360 nan 0.000 0.477 90 A N 1.504 124.276 122.820 -0.080 0.000 1.972 90 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 90 A C 2.326 179.828 177.584 -0.137 0.000 1.169 90 A CA 1.294 53.280 52.037 -0.086 0.000 0.635 90 A CB -0.308 18.653 19.000 -0.065 0.000 0.810 90 A HN 0.230 nan 8.150 nan 0.000 0.446 91 V N -0.725 119.046 119.914 -0.237 0.000 3.565 91 V HA -0.027 4.093 4.120 -0.000 0.000 0.260 91 V C 2.534 178.411 176.094 -0.362 0.000 1.231 91 V CA 1.564 63.677 62.300 -0.312 0.000 1.100 91 V CB 0.130 31.710 31.823 -0.406 0.000 0.807 91 V HN 0.728 nan 8.190 nan 0.000 0.454 92 S N 0.233 115.711 115.700 -0.370 0.000 2.351 92 S HA -0.220 4.250 4.470 -0.000 0.000 0.220 92 S C 1.569 176.095 174.600 -0.123 0.000 1.035 92 S CA 1.727 59.786 58.200 -0.236 0.000 1.031 92 S CB -0.335 62.827 63.200 -0.063 0.000 0.928 92 S HN 0.508 nan 8.310 nan 0.000 0.433 93 M N 0.626 120.172 119.600 -0.090 0.000 7.319 93 M HA -0.283 4.197 4.480 -0.000 0.000 0.076 93 M C -0.111 176.168 176.300 -0.035 0.000 0.480 93 M CA 2.447 57.714 55.300 -0.056 0.000 1.311 93 M CB -1.132 31.432 32.600 -0.061 0.000 0.421 93 M HN 0.839 nan 8.290 nan 0.000 0.194 94 Q N -0.137 119.644 119.800 -0.031 0.000 2.433 94 Q HA 0.768 5.108 4.340 -0.000 0.000 0.279 94 Q C -2.561 173.428 176.000 -0.019 0.000 1.105 94 Q CA -1.670 54.121 55.803 -0.019 0.000 0.815 94 Q CB 0.575 29.303 28.738 -0.016 0.000 1.403 94 Q HN 0.457 nan 8.270 nan 0.000 0.435 95 P HA 0.005 nan 4.420 nan 0.000 0.250 95 P C -0.729 176.559 177.300 -0.019 0.000 1.198 95 P CA 0.359 63.450 63.100 -0.015 0.000 1.118 95 P CB -0.039 31.653 31.700 -0.014 0.000 1.208 96 S N 2.201 117.889 115.700 -0.020 0.000 2.625 96 S HA 0.142 4.612 4.470 -0.000 0.000 0.258 96 S C 0.967 175.554 174.600 -0.021 0.000 1.256 96 S CA -0.517 57.671 58.200 -0.021 0.000 0.983 96 S CB 0.208 63.395 63.200 -0.022 0.000 1.032 96 S HN 0.128 nan 8.310 nan 0.000 0.572 97 L N 0.483 121.694 121.223 -0.020 0.000 2.675 97 L HA 0.185 4.525 4.340 -0.000 0.000 0.239 97 L C 1.190 178.048 176.870 -0.021 0.000 1.151 97 L CA 0.601 55.428 54.840 -0.021 0.000 0.905 97 L CB -1.146 40.902 42.059 -0.018 0.000 1.057 97 L HN 0.638 nan 8.230 nan 0.000 0.435 98 R N -1.510 118.979 120.500 -0.018 0.000 2.513 98 R HA 0.568 4.908 4.340 -0.000 0.000 0.283 98 R C -0.258 176.037 176.300 -0.008 0.000 1.535 98 R CA -0.272 55.820 56.100 -0.013 0.000 1.315 98 R CB 0.848 31.144 30.300 -0.007 0.000 1.163 98 R HN -0.057 nan 8.270 nan 0.000 0.573 99 S N 0.483 116.171 115.700 -0.019 0.000 3.465 99 S HA -0.201 4.269 4.470 -0.000 0.000 0.849 99 S C 0.401 174.992 174.600 -0.016 0.000 1.200 99 S CA 0.990 59.178 58.200 -0.020 0.000 0.947 99 S CB 0.101 63.310 63.200 0.015 0.000 0.609 99 S HN 0.914 nan 8.310 nan 0.000 0.300 100 E N 1.343 121.512 120.200 -0.052 0.000 2.444 100 E HA 0.420 4.770 4.350 -0.000 0.000 0.203 100 E C -0.464 176.185 176.600 0.083 0.000 0.847 100 E CA 1.290 57.660 56.400 -0.050 0.000 1.142 100 E CB 0.618 30.192 29.700 -0.210 0.000 1.125 100 E HN 0.952 nan 8.360 nan 0.000 0.521 101 Y N -1.465 118.869 120.300 0.056 0.000 2.643 101 Y HA 0.370 4.920 4.550 -0.000 0.000 0.347 101 Y C -0.815 175.113 175.900 0.047 0.000 1.208 101 Y CA -1.117 57.041 58.100 0.098 0.000 1.245 101 Y CB -0.007 38.555 38.460 0.170 0.000 1.369 101 Y HN 0.023 nan 8.280 nan 0.000 0.487 102 E N 0.713 121.066 120.200 0.254 0.000 2.475 102 E HA 0.471 4.821 4.350 -0.000 0.000 0.221 102 E C -0.967 175.778 176.600 0.241 0.000 0.793 102 E CA -1.250 55.179 56.400 0.047 0.000 0.922 102 E CB 1.135 30.737 29.700 -0.164 0.000 1.778 102 E HN 0.524 nan 8.360 nan 0.000 0.392 103 Y N 1.042 121.489 120.300 0.244 0.000 2.832 103 Y HA -0.073 4.477 4.550 -0.000 0.000 0.353 103 Y C -1.648 174.548 175.900 0.494 0.000 1.270 103 Y CA 0.337 58.608 58.100 0.284 0.000 1.444 103 Y CB -0.562 37.986 38.460 0.146 0.000 1.321 103 Y HN 0.417 nan 8.280 nan 0.000 0.680 104 P HA 0.375 nan 4.420 nan 0.000 0.289 104 P C -1.240 176.284 177.300 0.374 0.000 1.300 104 P CA -0.545 62.775 63.100 0.366 0.000 0.828 104 P CB 1.612 33.443 31.700 0.219 0.000 1.235 105 V N -2.397 117.634 119.914 0.195 0.000 2.612 105 V HA 0.745 4.865 4.120 -0.000 0.000 0.301 105 V C -0.705 175.504 176.094 0.192 0.000 1.046 105 V CA -0.760 61.642 62.300 0.169 0.000 0.946 105 V CB 0.885 32.737 31.823 0.047 0.000 1.003 105 V HN 0.612 nan 8.190 nan 0.000 0.459 106 F N 2.118 122.029 119.950 -0.066 0.000 2.622 106 F HA 0.476 5.003 4.527 -0.000 0.000 0.318 106 F C 0.333 175.945 175.800 -0.313 0.000 1.135 106 F CA -0.598 57.300 58.000 -0.169 0.000 1.015 106 F CB 2.099 40.991 39.000 -0.181 0.000 1.275 106 F HN 0.531 nan 8.300 nan 0.000 0.457 107 S N 7.172 122.515 115.700 -0.595 0.000 3.870 107 S HA 0.098 4.568 4.470 -0.000 0.000 0.198 107 S C 0.519 174.276 174.600 -1.406 0.000 1.336 107 S CA 0.171 57.779 58.200 -0.988 0.000 1.049 107 S CB -1.360 61.599 63.200 -0.402 0.000 1.412 107 S HN 0.829 nan 8.310 nan 0.000 0.448 108 H N -0.357 118.025 119.070 -1.146 0.000 1.452 108 H HA -0.364 4.192 4.556 -0.000 0.000 0.090 108 H C 1.525 176.148 175.328 -1.176 0.000 0.613 108 H CA 1.061 56.443 56.048 -1.110 0.000 1.901 108 H CB -2.420 26.890 29.762 -0.754 0.000 2.257 108 H HN 0.755 nan 8.280 nan 0.000 0.961 109 V N -1.211 118.443 119.914 -0.434 0.000 1.209 109 V HA -0.381 3.739 4.120 -0.000 0.000 0.105 109 V C 0.943 176.977 176.094 -0.100 0.000 1.333 109 V CA 2.136 64.326 62.300 -0.182 0.000 2.694 109 V CB -0.921 30.872 31.823 -0.050 0.000 0.761 109 V HN 1.029 nan 8.190 nan 0.000 0.233 110 Q N 1.349 121.181 119.800 0.053 0.000 2.262 110 Q HA 0.463 4.803 4.340 -0.000 0.000 0.272 110 Q C 0.960 177.048 176.000 0.146 0.000 1.076 110 Q CA 0.154 56.002 55.803 0.075 0.000 0.905 110 Q CB 0.810 29.584 28.738 0.060 0.000 1.182 110 Q HN 1.341 nan 8.270 nan 0.000 0.390 111 A N 3.718 126.579 122.820 0.069 0.000 2.259 111 A HA 0.266 4.586 4.320 -0.000 0.000 0.208 111 A C 1.263 178.771 177.584 -0.127 0.000 1.201 111 A CA 0.739 52.742 52.037 -0.056 0.000 0.824 111 A CB -0.230 18.713 19.000 -0.095 0.000 0.838 111 A HN 1.169 nan 8.150 nan 0.000 0.485 112 G N -2.105 106.665 108.800 -0.050 0.000 2.339 112 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.209 112 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.209 112 G C 0.394 175.287 174.900 -0.012 0.000 1.015 112 G CA -0.005 45.065 45.100 -0.050 0.000 0.635 112 G HN 1.857 nan 8.290 nan 0.000 0.499 113 M N -0.773 118.850 119.600 0.038 0.000 4.039 113 M HA -0.115 4.365 4.480 -0.000 0.000 0.157 113 M C -0.637 175.706 176.300 0.072 0.000 1.531 113 M CA 0.066 55.408 55.300 0.070 0.000 1.095 113 M CB -1.243 31.382 32.600 0.042 0.000 1.345 113 M HN 0.964 nan 8.290 nan 0.000 0.200 114 F N 5.546 125.510 119.950 0.023 0.000 2.666 114 F HA 0.372 4.899 4.527 0.000 0.000 0.362 114 F C 1.420 177.229 175.800 0.014 0.000 1.190 114 F CA 0.872 58.883 58.000 0.017 0.000 1.328 114 F CB -0.148 38.863 39.000 0.020 0.000 1.682 114 F HN 0.750 nan 8.300 nan 0.000 0.623 115 S N 0.156 115.917 115.700 0.100 0.000 2.427 115 S HA 0.153 4.623 4.470 -0.000 0.000 0.224 115 S C -0.536 174.063 174.600 -0.002 0.000 1.047 115 S CA 0.324 58.568 58.200 0.073 0.000 0.953 115 S CB -1.070 62.156 63.200 0.043 0.000 0.824 115 S HN 0.403 nan 8.310 nan 0.000 0.502 116 P HA 0.360 nan 4.420 nan 0.000 0.197 116 P C 0.266 177.244 177.300 -0.536 0.000 1.188 116 P CA 0.858 63.837 63.100 -0.201 0.000 0.873 116 P CB -0.019 31.578 31.700 -0.171 0.000 0.712 117 E N -1.363 118.398 120.200 -0.731 0.000 2.676 117 E HA 0.417 4.767 4.350 -0.000 0.000 0.225 117 E C -0.055 175.937 176.600 -1.014 0.000 0.944 117 E CA -0.642 55.034 56.400 -1.207 0.000 1.156 117 E CB -0.423 28.973 29.700 -0.507 0.000 1.117 117 E HN 0.105 nan 8.360 nan 0.000 0.523 118 L N 1.192 122.076 121.223 -0.566 0.000 2.626 118 L HA -0.213 4.127 4.340 -0.000 0.000 0.571 118 L C 0.175 176.955 176.870 -0.151 0.000 1.001 118 L CA 0.285 54.989 54.840 -0.226 0.000 1.280 118 L CB 0.218 42.258 42.059 -0.032 0.000 1.779 118 L HN 0.258 nan 8.230 nan 0.000 0.887 119 R N 1.884 122.319 120.500 -0.108 0.000 2.265 119 R HA 0.127 4.467 4.340 -0.000 0.000 0.194 119 R C 0.846 177.115 176.300 -0.052 0.000 0.931 119 R CA 0.640 56.690 56.100 -0.082 0.000 1.032 119 R CB 0.193 30.450 30.300 -0.072 0.000 0.980 119 R HN 0.915 nan 8.270 nan 0.000 0.497 120 T N -0.336 114.181 114.554 -0.063 0.000 1.730 120 T HA -0.328 4.022 4.350 -0.000 0.000 0.555 120 T C -0.041 174.706 174.700 0.078 0.000 0.949 120 T CA 0.667 62.727 62.100 -0.067 0.000 2.783 120 T CB -0.108 68.671 68.868 -0.147 0.000 1.660 120 T HN 0.328 nan 8.240 nan 0.000 0.387 121 F N 0.742 120.562 119.950 -0.215 0.000 2.167 121 F HA 0.077 4.604 4.527 -0.000 0.000 0.528 121 F C 0.723 176.457 175.800 -0.111 0.000 1.297 121 F CA 0.726 58.627 58.000 -0.165 0.000 1.692 121 F CB -1.121 37.810 39.000 -0.115 0.000 2.709 121 F HN 1.524 nan 8.300 nan 0.000 0.723 122 T N 0.302 114.702 114.554 -0.257 0.000 3.460 122 T HA 0.406 4.756 4.350 -0.000 0.000 0.304 122 T C 0.424 174.989 174.700 -0.224 0.000 0.991 122 T CA 0.394 62.404 62.100 -0.151 0.000 0.975 122 T CB 0.842 69.677 68.868 -0.054 0.000 1.196 122 T HN 0.746 nan 8.240 nan 0.000 0.490 123 K N -0.403 119.718 120.400 -0.465 0.000 3.164 123 K HA 0.461 4.781 4.320 -0.000 0.000 0.214 123 K C 1.451 177.718 176.600 -0.555 0.000 1.957 123 K CA 0.834 56.899 56.287 -0.369 0.000 1.446 123 K CB -0.035 32.330 32.500 -0.226 0.000 2.272 123 K HN 0.268 nan 8.250 nan 0.000 0.592 124 G N 1.657 109.922 108.800 -0.893 0.000 2.424 124 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.207 124 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.207 124 G C -0.307 174.453 174.900 -0.233 0.000 1.061 124 G CA 0.391 45.011 45.100 -0.800 0.000 0.657 124 G HN 0.576 nan 8.290 nan 0.000 0.508 125 D N 0.551 120.850 120.400 -0.169 0.000 2.371 125 D HA 0.739 5.379 4.640 -0.000 0.000 0.242 125 D C 0.893 177.142 176.300 -0.085 0.000 1.218 125 D CA 0.841 54.788 54.000 -0.088 0.000 0.945 125 D CB 1.183 41.941 40.800 -0.070 0.000 1.137 125 D HN 1.228 nan 8.370 nan 0.000 0.464 126 A N -0.236 122.545 122.820 -0.065 0.000 1.592 126 A HA 0.329 4.649 4.320 -0.000 0.000 0.195 126 A C -0.669 176.862 177.584 -0.088 0.000 1.632 126 A CA 0.210 52.215 52.037 -0.052 0.000 1.481 126 A CB -0.663 18.329 19.000 -0.013 0.000 1.388 126 A HN 0.528 nan 8.150 nan 0.000 0.540 127 E N -0.133 119.979 120.200 -0.146 0.000 4.734 127 E HA -0.098 4.252 4.350 -0.000 0.000 0.167 127 E C -0.571 175.862 176.600 -0.279 0.000 1.498 127 E CA 1.018 57.261 56.400 -0.262 0.000 1.080 127 E CB -0.605 28.973 29.700 -0.202 0.000 1.040 127 E HN 0.728 nan 8.360 nan 0.000 0.357 128 R N 2.248 122.540 120.500 -0.347 0.000 2.512 128 R HA 0.459 4.798 4.340 -0.000 0.000 0.291 128 R C -0.837 175.301 176.300 -0.269 0.000 1.097 128 R CA -0.746 55.207 56.100 -0.245 0.000 0.940 128 R CB 0.134 30.411 30.300 -0.037 0.000 1.198 128 R HN 0.221 nan 8.270 nan 0.000 0.429 129 W N 1.720 122.967 121.300 -0.089 0.000 1.941 129 W HA 0.608 5.268 4.660 -0.000 0.000 0.629 129 W C 0.369 176.915 176.519 0.044 0.000 1.517 129 W CA -0.518 56.770 57.345 -0.094 0.000 1.502 129 W CB 0.063 29.444 29.460 -0.131 0.000 3.266 129 W HN 0.296 nan 8.180 nan 0.000 0.765 130 V N 0.959 121.097 119.914 0.372 0.000 3.605 130 V HA -0.158 3.962 4.120 -0.000 0.000 0.515 130 V C 0.089 176.430 176.094 0.412 0.000 0.682 130 V CA 0.273 62.749 62.300 0.293 0.000 2.069 130 V CB -1.567 30.352 31.823 0.161 0.000 2.488 130 V HN 0.797 nan 8.190 nan 0.000 0.512 131 S N 2.385 118.288 115.700 0.338 0.000 2.971 131 S HA 1.008 5.478 4.470 -0.000 0.000 0.320 131 S C -0.350 174.388 174.600 0.230 0.000 1.111 131 S CA 0.285 58.654 58.200 0.282 0.000 0.870 131 S CB 2.693 66.009 63.200 0.194 0.000 1.331 131 S HN 2.199 nan 8.310 nan 0.000 0.635 132 T N -0.875 113.755 114.554 0.126 0.000 2.661 132 T HA 0.379 4.728 4.350 -0.000 0.000 0.305 132 T C -1.158 173.564 174.700 0.038 0.000 1.535 132 T CA 0.145 62.290 62.100 0.076 0.000 1.000 132 T CB 0.782 69.664 68.868 0.024 0.000 1.811 132 T HN 0.944 nan 8.240 nan 0.000 0.471 133 T N 2.554 117.118 114.554 0.017 0.000 2.891 133 T HA 0.212 4.561 4.350 -0.000 0.000 0.258 133 T C 0.122 174.816 174.700 -0.011 0.000 0.942 133 T CA -0.061 62.040 62.100 0.002 0.000 1.200 133 T CB -0.964 67.902 68.868 -0.003 0.000 0.922 133 T HN 0.683 nan 8.240 nan 0.000 0.585 134 K N 5.163 125.559 120.400 -0.007 0.000 2.438 134 K HA -0.022 4.298 4.320 -0.000 0.000 0.270 134 K C 0.108 176.695 176.600 -0.023 0.000 1.095 134 K CA 1.155 57.432 56.287 -0.016 0.000 1.174 134 K CB 0.129 32.619 32.500 -0.017 0.000 0.830 134 K HN 0.663 nan 8.250 nan 0.000 0.487 135 K N 2.887 123.271 120.400 -0.027 0.000 1.720 135 K HA 0.604 4.924 4.320 -0.000 0.000 0.280 135 K C -0.395 176.211 176.600 0.010 0.000 0.884 135 K CA -0.702 55.571 56.287 -0.024 0.000 0.689 135 K CB 0.606 33.078 32.500 -0.047 0.000 2.795 135 K HN 0.525 nan 8.250 nan 0.000 0.998 136 A N 0.939 123.771 122.820 0.020 0.000 2.869 136 A HA -0.166 4.154 4.320 -0.000 0.000 0.280 136 A C 0.749 178.432 177.584 0.166 0.000 1.458 136 A CA 1.131 53.246 52.037 0.129 0.000 0.776 136 A CB -2.406 16.807 19.000 0.355 0.000 1.028 136 A HN 0.433 nan 8.150 nan 0.000 0.547 137 S N -0.868 114.872 115.700 0.066 0.000 2.786 137 S HA 0.314 4.784 4.470 -0.000 0.000 0.223 137 S C 0.107 174.751 174.600 0.073 0.000 0.956 137 S CA 0.909 59.140 58.200 0.052 0.000 0.961 137 S CB -0.436 62.773 63.200 0.015 0.000 0.784 137 S HN 0.958 nan 8.310 nan 0.000 0.519 138 D N -1.286 119.181 120.400 0.110 0.000 2.400 138 D HA 0.280 4.920 4.640 -0.000 0.000 0.197 138 D C 0.216 176.580 176.300 0.107 0.000 1.295 138 D CA 0.192 54.262 54.000 0.117 0.000 0.878 138 D CB 0.333 41.176 40.800 0.073 0.000 1.659 138 D HN -0.073 nan 8.370 nan 0.000 0.546 139 S N -0.051 115.742 115.700 0.156 0.000 2.608 139 S HA -0.219 4.251 4.470 -0.000 0.000 0.256 139 S C 0.916 175.452 174.600 -0.107 0.000 1.270 139 S CA 1.155 59.411 58.200 0.094 0.000 1.465 139 S CB -1.664 61.654 63.200 0.196 0.000 1.833 139 S HN 0.976 nan 8.310 nan 0.000 0.641 140 A N 0.870 123.433 122.820 -0.427 0.000 2.281 140 A HA 0.703 5.023 4.320 -0.000 0.000 0.271 140 A C 0.101 176.889 177.584 -1.327 0.000 1.196 140 A CA 0.764 52.327 52.037 -0.790 0.000 0.807 140 A CB 0.010 18.693 19.000 -0.528 0.000 1.138 140 A HN 1.409 nan 8.150 nan 0.000 0.506 141 F N -6.243 113.208 119.950 -0.832 0.000 2.829 141 F HA 0.517 5.044 4.527 0.000 0.000 0.319 141 F C -1.141 174.539 175.800 -0.201 0.000 1.153 141 F CA -1.762 55.971 58.000 -0.446 0.000 0.912 141 F CB 0.080 38.925 39.000 -0.257 0.000 1.292 141 F HN 0.632 nan 8.300 nan 0.000 0.447 142 W N 1.496 122.956 121.300 0.266 0.000 2.030 142 W HA 0.734 5.394 4.660 -0.000 0.000 0.360 142 W C -0.679 175.970 176.519 0.216 0.000 1.370 142 W CA -0.535 56.907 57.345 0.161 0.000 1.433 142 W CB 0.766 30.319 29.460 0.156 0.000 1.204 142 W HN 0.683 nan 8.180 nan 0.000 0.649 143 L N 0.759 122.248 121.223 0.443 0.000 2.549 143 L HA 0.230 4.570 4.340 -0.000 0.000 0.259 143 L C -1.204 175.782 176.870 0.193 0.000 0.934 143 L CA -0.727 54.266 54.840 0.255 0.000 0.865 143 L CB 2.041 44.182 42.059 0.135 0.000 1.352 143 L HN 0.376 nan 8.230 nan 0.000 0.410 144 E N 2.467 122.759 120.200 0.153 0.000 2.151 144 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 144 E C -1.552 175.193 176.600 0.242 0.000 0.936 144 E CA -0.584 55.912 56.400 0.160 0.000 0.777 144 E CB 1.828 31.601 29.700 0.121 0.000 1.108 144 E HN 0.333 nan 8.360 nan 0.000 0.401 145 V N 4.532 124.581 119.914 0.226 0.000 2.313 145 V HA 0.286 4.406 4.120 -0.000 0.000 0.278 145 V C -0.527 175.708 176.094 0.234 0.000 1.017 145 V CA -0.746 61.717 62.300 0.273 0.000 0.823 145 V CB 1.238 33.238 31.823 0.295 0.000 1.010 145 V HN 0.712 nan 8.190 nan 0.000 0.443 146 E N 2.904 123.233 120.200 0.214 0.000 2.175 146 E HA 0.751 5.101 4.350 -0.000 0.000 0.278 146 E C 0.260 176.917 176.600 0.095 0.000 0.969 146 E CA 0.402 56.894 56.400 0.153 0.000 0.796 146 E CB 1.759 31.543 29.700 0.141 0.000 1.104 146 E HN 1.053 nan 8.360 nan 0.000 0.395 147 G N 2.343 111.207 108.800 0.107 0.000 2.435 147 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.603 147 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.603 147 G C -0.355 174.648 174.900 0.171 0.000 1.496 147 G CA -0.937 44.220 45.100 0.095 0.000 0.896 147 G HN 0.597 nan 8.290 nan 0.000 0.657 148 N N 0.059 118.904 118.700 0.243 0.000 2.370 148 N HA 0.097 4.837 4.740 -0.000 0.000 0.198 148 N C 2.019 177.755 175.510 0.376 0.000 1.156 148 N CA 0.373 53.565 53.050 0.237 0.000 0.839 148 N CB 0.404 38.961 38.487 0.117 0.000 0.989 148 N HN 0.671 nan 8.380 nan 0.000 0.468 149 S N -0.456 115.493 115.700 0.414 0.000 2.795 149 S HA -0.008 4.462 4.470 -0.000 0.000 0.236 149 S C 1.199 175.905 174.600 0.176 0.000 0.973 149 S CA 0.569 58.982 58.200 0.354 0.000 0.982 149 S CB 0.019 63.185 63.200 -0.056 0.000 0.786 149 S HN 0.280 nan 8.310 nan 0.000 0.538 150 M N 0.624 120.342 119.600 0.196 0.000 1.744 150 M HA 0.139 4.619 4.480 -0.000 0.000 0.255 150 M C -0.025 176.355 176.300 0.133 0.000 1.044 150 M CA 0.742 56.149 55.300 0.177 0.000 1.003 150 M CB 0.223 33.007 32.600 0.307 0.000 1.880 150 M HN 0.279 nan 8.290 nan 0.000 0.673 151 T N 1.223 115.849 114.554 0.121 0.000 2.308 151 T HA 0.202 4.552 4.350 -0.000 0.000 0.204 151 T C 0.454 175.150 174.700 -0.007 0.000 1.089 151 T CA 0.278 62.407 62.100 0.048 0.000 1.419 151 T CB -0.953 67.941 68.868 0.042 0.000 1.041 151 T HN 0.502 nan 8.240 nan 0.000 0.458 152 A N 5.911 128.713 122.820 -0.031 0.000 2.366 152 A HA 0.527 4.847 4.320 -0.000 0.000 0.250 152 A C -1.542 176.018 177.584 -0.040 0.000 1.099 152 A CA -1.574 50.441 52.037 -0.038 0.000 0.794 152 A CB -0.221 18.746 19.000 -0.056 0.000 1.056 152 A HN 0.774 nan 8.150 nan 0.000 0.499 153 P HA 0.161 nan 4.420 nan 0.000 0.274 153 P C 0.681 177.963 177.300 -0.030 0.000 1.291 153 P CA 0.595 63.670 63.100 -0.042 0.000 0.815 153 P CB 0.045 31.721 31.700 -0.039 0.000 0.897 154 T N 2.119 116.657 114.554 -0.028 0.000 12.652 154 T HA -0.307 4.043 4.350 -0.000 0.000 0.418 154 T C 1.056 175.747 174.700 -0.014 0.000 1.442 154 T CA 1.938 64.027 62.100 -0.018 0.000 2.373 154 T CB -2.152 66.706 68.868 -0.018 0.000 2.832 154 T HN 0.641 nan 8.240 nan 0.000 0.758 155 G N 1.740 110.532 108.800 -0.014 0.000 2.571 155 G HA2 0.510 4.470 3.960 -0.000 0.000 0.327 155 G HA3 0.510 4.470 3.960 -0.000 0.000 0.327 155 G C -0.581 174.311 174.900 -0.014 0.000 1.008 155 G CA 0.541 45.635 45.100 -0.011 0.000 1.136 155 G HN 0.814 nan 8.290 nan 0.000 0.444 156 S N 1.288 116.978 115.700 -0.018 0.000 2.543 156 S HA 0.489 4.959 4.470 -0.000 0.000 0.274 156 S C -0.427 174.154 174.600 -0.031 0.000 1.149 156 S CA -0.803 57.384 58.200 -0.021 0.000 0.866 156 S CB 1.455 64.640 63.200 -0.025 0.000 1.111 156 S HN 0.502 nan 8.310 nan 0.000 0.457 157 K N 2.304 122.692 120.400 -0.020 0.000 2.187 157 K HA 0.499 4.819 4.320 -0.000 0.000 0.247 157 K C -2.175 174.395 176.600 -0.049 0.000 1.019 157 K CA -0.439 55.835 56.287 -0.021 0.000 0.893 157 K CB -0.180 32.327 32.500 0.011 0.000 1.025 157 K HN 0.456 nan 8.250 nan 0.000 0.500 158 P HA -0.289 nan 4.420 nan 0.000 0.295 158 P C -0.360 176.704 177.300 -0.394 0.000 1.862 158 P CA 0.579 63.514 63.100 -0.274 0.000 1.599 158 P CB 0.190 31.825 31.700 -0.110 0.000 0.431 159 S N -1.684 113.503 115.700 -0.854 0.000 5.328 159 S HA 0.302 4.772 4.470 -0.000 0.000 0.141 159 S C -0.968 173.348 174.600 -0.473 0.000 1.049 159 S CA 0.326 58.200 58.200 -0.543 0.000 1.374 159 S CB -0.388 62.652 63.200 -0.267 0.000 2.027 159 S HN 0.391 nan 8.310 nan 0.000 0.659 160 F N 1.789 121.739 119.950 0.001 0.000 2.130 160 F HA -0.129 4.398 4.527 -0.001 0.000 0.425 160 F C -2.467 173.363 175.800 0.050 0.000 1.184 160 F CA -0.243 57.755 58.000 -0.003 0.000 1.394 160 F CB -1.227 37.810 39.000 0.062 0.000 2.171 160 F HN 0.297 nan 8.300 nan 0.000 0.741 161 P HA 0.192 nan 4.420 nan 0.000 0.301 161 P C -0.438 176.990 177.300 0.214 0.000 1.369 161 P CA 0.507 63.725 63.100 0.196 0.000 0.836 161 P CB 0.571 32.426 31.700 0.257 0.000 2.095 162 D N -2.484 118.072 120.400 0.259 0.000 2.228 162 D HA 0.449 5.089 4.640 -0.000 0.000 0.247 162 D C 0.472 176.951 176.300 0.298 0.000 0.995 162 D CA -0.332 53.817 54.000 0.248 0.000 0.903 162 D CB 0.389 41.321 40.800 0.220 0.000 1.205 162 D HN 0.502 nan 8.370 nan 0.000 0.459 163 G N 2.542 111.491 108.800 0.248 0.000 2.447 163 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.293 163 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.293 163 G C 0.203 175.286 174.900 0.305 0.000 0.894 163 G CA 0.636 45.890 45.100 0.257 0.000 1.066 163 G HN 0.355 nan 8.290 nan 0.000 0.503 164 M N -0.352 119.283 119.600 0.059 0.000 2.436 164 M HA 0.596 5.076 4.480 -0.000 0.000 0.331 164 M C 0.114 176.338 176.300 -0.127 0.000 1.135 164 M CA -0.771 54.311 55.300 -0.363 0.000 0.987 164 M CB 1.418 33.362 32.600 -1.093 0.000 1.687 164 M HN 0.072 nan 8.290 nan 0.000 0.445 165 L N 5.119 126.284 121.223 -0.096 0.000 2.416 165 L HA 0.657 4.997 4.340 -0.000 0.000 0.262 165 L C -0.198 176.771 176.870 0.166 0.000 1.093 165 L CA -0.657 54.217 54.840 0.058 0.000 0.801 165 L CB 1.370 43.400 42.059 -0.049 0.000 1.191 165 L HN 0.717 nan 8.230 nan 0.000 0.459 166 I N -0.598 120.175 120.570 0.339 0.000 2.842 166 I HA 0.435 4.605 4.170 -0.000 0.000 0.297 166 I C -1.932 174.199 176.117 0.024 0.000 1.380 166 I CA -0.806 60.559 61.300 0.108 0.000 1.018 166 I CB 2.268 40.175 38.000 -0.156 0.000 1.311 166 I HN 0.301 nan 8.210 nan 0.000 0.439 167 L N 5.507 126.554 121.223 -0.293 0.000 2.349 167 L HA 0.669 5.008 4.340 -0.000 0.000 0.278 167 L C -0.801 175.772 176.870 -0.495 0.000 0.996 167 L CA -0.671 53.827 54.840 -0.570 0.000 0.825 167 L CB 1.881 43.409 42.059 -0.885 0.000 1.243 167 L HN 0.600 nan 8.230 nan 0.000 0.412 168 V N 3.761 123.296 119.914 -0.631 0.000 2.472 168 V HA 0.476 4.596 4.120 -0.000 0.000 0.290 168 V C -0.511 175.193 176.094 -0.650 0.000 1.037 168 V CA -0.587 61.303 62.300 -0.683 0.000 0.908 168 V CB 1.844 33.045 31.823 -1.036 0.000 0.985 168 V HN 0.758 nan 8.190 nan 0.000 0.454 169 D N 4.357 124.500 120.400 -0.429 0.000 2.527 169 D HA 0.385 5.025 4.640 -0.000 0.000 0.242 169 D C -2.081 174.082 176.300 -0.229 0.000 1.285 169 D CA -1.408 52.401 54.000 -0.318 0.000 0.886 169 D CB 2.021 42.689 40.800 -0.221 0.000 1.402 169 D HN 0.150 nan 8.370 nan 0.000 0.528 170 P HA -0.136 nan 4.420 nan 0.000 0.216 170 P C -0.091 177.098 177.300 -0.184 0.000 1.153 170 P CA 0.887 63.877 63.100 -0.184 0.000 0.858 170 P CB 0.184 31.781 31.700 -0.172 0.000 0.789 171 E N 1.101 121.189 120.200 -0.187 0.000 2.175 171 E HA 0.035 4.385 4.350 -0.000 0.000 0.247 171 E C 0.207 176.736 176.600 -0.118 0.000 1.259 171 E CA 0.938 57.244 56.400 -0.158 0.000 0.969 171 E CB -0.694 28.935 29.700 -0.118 0.000 1.051 171 E HN 0.300 nan 8.360 nan 0.000 0.448 172 Q N -0.393 119.340 119.800 -0.111 0.000 3.017 172 Q HA 0.268 4.608 4.340 -0.000 0.000 0.281 172 Q C -0.099 175.855 176.000 -0.076 0.000 0.928 172 Q CA 0.177 55.929 55.803 -0.085 0.000 0.823 172 Q CB -0.144 28.541 28.738 -0.089 0.000 1.844 172 Q HN 0.296 nan 8.270 nan 0.000 0.523 173 A N 0.713 123.500 122.820 -0.056 0.000 1.849 173 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 173 A C 0.250 177.807 177.584 -0.045 0.000 1.225 173 A CA 2.028 54.038 52.037 -0.044 0.000 0.653 173 A CB -0.803 18.179 19.000 -0.030 0.000 0.844 173 A HN 1.431 nan 8.150 nan 0.000 0.453 174 V N -0.258 119.634 119.914 -0.036 0.000 4.181 174 V HA -0.039 4.081 4.120 -0.000 0.000 0.409 174 V C -0.688 175.391 176.094 -0.024 0.000 0.653 174 V CA 0.907 63.189 62.300 -0.030 0.000 1.746 174 V CB -2.547 29.249 31.823 -0.045 0.000 2.149 174 V HN 1.367 nan 8.190 nan 0.000 0.486 175 E N 4.842 125.031 120.200 -0.018 0.000 2.408 175 E HA 0.846 5.196 4.350 -0.000 0.000 0.275 175 E C -3.037 173.545 176.600 -0.031 0.000 0.935 175 E CA -2.376 54.009 56.400 -0.024 0.000 0.775 175 E CB 1.865 31.551 29.700 -0.023 0.000 1.277 175 E HN 0.211 nan 8.360 nan 0.000 0.455 176 P HA 0.087 nan 4.420 nan 0.000 0.257 176 P C 0.500 177.763 177.300 -0.062 0.000 1.189 176 P CA 1.415 64.483 63.100 -0.053 0.000 0.780 176 P CB 0.288 31.963 31.700 -0.043 0.000 0.772 177 G N 2.879 111.614 108.800 -0.109 0.000 2.705 177 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.193 177 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.193 177 G C -0.411 174.399 174.900 -0.151 0.000 1.015 177 G CA -0.435 44.595 45.100 -0.116 0.000 0.743 177 G HN 0.502 nan 8.290 nan 0.000 0.476 178 D N 0.190 120.533 120.400 -0.094 0.000 2.268 178 D HA 0.674 5.314 4.640 -0.000 0.000 0.249 178 D C -0.390 175.881 176.300 -0.048 0.000 1.008 178 D CA -0.255 53.761 54.000 0.027 0.000 0.939 178 D CB 0.893 41.744 40.800 0.085 0.000 1.170 178 D HN 0.051 nan 8.370 nan 0.000 0.468 179 F N 0.451 120.449 119.950 0.081 0.000 2.408 179 F HA 0.470 4.997 4.527 -0.001 0.000 0.344 179 F C -0.031 175.844 175.800 0.125 0.000 1.112 179 F CA -0.721 57.365 58.000 0.143 0.000 1.096 179 F CB 0.833 39.931 39.000 0.162 0.000 1.129 179 F HN 0.127 nan 8.300 nan 0.000 0.486 180 C N 4.871 124.398 119.300 0.378 0.000 2.608 180 C HA 0.464 4.924 4.460 -0.000 0.000 0.325 180 C C -0.439 174.769 174.990 0.363 0.000 1.147 180 C CA -0.983 58.177 59.018 0.236 0.000 1.359 180 C CB 1.497 29.319 27.740 0.136 0.000 1.912 180 C HN 0.644 nan 8.230 nan 0.000 0.466 181 I N 3.114 123.743 120.570 0.097 0.000 2.428 181 I HA 0.699 4.869 4.170 -0.000 0.000 0.289 181 I C 0.327 176.544 176.117 0.167 0.000 1.019 181 I CA 0.604 61.961 61.300 0.096 0.000 1.351 181 I CB 1.060 38.987 38.000 -0.123 0.000 1.412 181 I HN 0.972 nan 8.210 nan 0.000 0.513 182 A N 8.094 131.062 122.820 0.247 0.000 2.610 182 A HA 0.870 5.190 4.320 -0.000 0.000 0.291 182 A C -0.970 176.742 177.584 0.213 0.000 1.086 182 A CA -0.766 51.383 52.037 0.187 0.000 0.677 182 A CB 1.787 20.877 19.000 0.150 0.000 1.278 182 A HN 0.763 nan 8.150 nan 0.000 0.414 183 R N -0.103 120.492 120.500 0.158 0.000 2.795 183 R HA 0.918 5.258 4.340 -0.000 0.000 0.268 183 R C -1.864 174.497 176.300 0.102 0.000 1.041 183 R CA -0.785 55.407 56.100 0.153 0.000 0.927 183 R CB 1.259 31.659 30.300 0.167 0.000 1.235 183 R HN 0.756 nan 8.270 nan 0.000 0.463 184 L N -0.811 120.464 121.223 0.087 0.000 2.327 184 L HA 0.561 4.901 4.340 -0.000 0.000 0.258 184 L C 0.667 177.571 176.870 0.056 0.000 1.024 184 L CA 0.287 55.164 54.840 0.062 0.000 0.825 184 L CB 2.281 44.370 42.059 0.048 0.000 1.386 184 L HN 0.992 nan 8.230 nan 0.000 0.417 185 G N 1.215 110.042 108.800 0.044 0.000 2.205 185 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.269 185 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.269 185 G C 0.899 175.825 174.900 0.043 0.000 0.977 185 G CA 0.630 45.753 45.100 0.039 0.000 0.652 185 G HN 1.909 nan 8.290 nan 0.000 0.539 186 G N -0.849 107.982 108.800 0.052 0.000 2.333 186 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.296 186 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.296 186 G C 0.310 175.246 174.900 0.059 0.000 1.059 186 G CA 1.037 46.170 45.100 0.057 0.000 1.050 186 G HN 1.102 nan 8.290 nan 0.000 0.508 187 D N -1.307 119.136 120.400 0.072 0.000 2.315 187 D HA 0.049 4.689 4.640 -0.000 0.000 0.272 187 D C 0.921 177.291 176.300 0.116 0.000 1.238 187 D CA 0.579 54.625 54.000 0.078 0.000 1.160 187 D CB 0.374 41.209 40.800 0.059 0.000 1.780 187 D HN 0.344 nan 8.370 nan 0.000 0.484 188 E N -0.018 120.256 120.200 0.122 0.000 2.622 188 E HA 0.555 4.905 4.350 -0.000 0.000 0.255 188 E C -0.363 176.419 176.600 0.304 0.000 1.313 188 E CA -0.260 56.234 56.400 0.157 0.000 1.011 188 E CB 0.562 30.307 29.700 0.075 0.000 1.173 188 E HN 0.259 nan 8.360 nan 0.000 0.601 189 F N -3.172 116.793 119.950 0.024 0.000 2.714 189 F HA 0.425 4.952 4.527 -0.000 0.000 0.313 189 F C -0.419 175.408 175.800 0.045 0.000 1.104 189 F CA -0.548 57.486 58.000 0.057 0.000 1.005 189 F CB 0.866 39.908 39.000 0.070 0.000 1.268 189 F HN 0.266 nan 8.300 nan 0.000 0.449 190 T N 2.496 116.955 114.554 -0.158 0.000 3.074 190 T HA 0.205 4.554 4.350 -0.000 0.000 0.258 190 T C -0.343 174.409 174.700 0.087 0.000 0.891 190 T CA 0.514 62.425 62.100 -0.314 0.000 0.867 190 T CB -0.143 68.530 68.868 -0.325 0.000 1.261 190 T HN 1.748 nan 8.240 nan 0.000 0.537 191 F N 2.873 122.837 119.950 0.024 0.000 2.095 191 F HA -0.087 4.440 4.527 -0.000 0.000 0.467 191 F C -1.326 174.520 175.800 0.077 0.000 1.231 191 F CA -0.492 57.565 58.000 0.096 0.000 1.498 191 F CB -0.282 38.828 39.000 0.182 0.000 2.433 191 F HN 0.094 nan 8.300 nan 0.000 0.721 192 K N 3.705 123.952 120.400 -0.255 0.000 2.428 192 K HA 0.448 4.768 4.320 -0.000 0.000 0.279 192 K C -1.248 175.303 176.600 -0.081 0.000 1.041 192 K CA -1.147 54.938 56.287 -0.338 0.000 0.887 192 K CB 1.311 33.717 32.500 -0.157 0.000 1.535 192 K HN 0.750 nan 8.250 nan 0.000 0.417 193 K N 1.002 121.348 120.400 -0.090 0.000 2.154 193 K HA 0.258 4.578 4.320 -0.000 0.000 0.264 193 K C -0.536 176.009 176.600 -0.091 0.000 1.008 193 K CA -0.575 55.620 56.287 -0.153 0.000 0.937 193 K CB 0.567 32.867 32.500 -0.334 0.000 1.002 193 K HN 0.299 nan 8.250 nan 0.000 0.469 194 L N 4.821 125.983 121.223 -0.103 0.000 2.344 194 L HA 0.537 4.877 4.340 -0.000 0.000 0.272 194 L C -0.302 176.535 176.870 -0.056 0.000 1.035 194 L CA -0.635 54.176 54.840 -0.048 0.000 0.807 194 L CB 1.168 43.204 42.059 -0.039 0.000 1.237 194 L HN 0.654 nan 8.230 nan 0.000 0.442 195 I N 0.362 120.925 120.570 -0.012 0.000 2.969 195 I HA 0.574 4.744 4.170 -0.000 0.000 0.307 195 I C -0.465 175.656 176.117 0.006 0.000 1.149 195 I CA -1.092 60.209 61.300 0.002 0.000 1.008 195 I CB 1.845 39.874 38.000 0.048 0.000 1.232 195 I HN 0.428 nan 8.210 nan 0.000 0.435 196 R N 2.669 123.172 120.500 0.005 0.000 2.565 196 R HA 0.670 5.009 4.340 -0.000 0.000 0.286 196 R C -0.578 175.746 176.300 0.040 0.000 1.256 196 R CA -0.592 55.511 56.100 0.005 0.000 1.238 196 R CB 0.224 30.519 30.300 -0.008 0.000 1.153 196 R HN 0.975 nan 8.270 nan 0.000 0.553 197 G N 1.213 110.067 108.800 0.090 0.000 2.415 197 G HA2 0.320 4.280 3.960 -0.000 0.000 0.327 197 G HA3 0.320 4.280 3.960 -0.000 0.000 0.327 197 G C -0.749 174.240 174.900 0.147 0.000 1.182 197 G CA -0.521 44.666 45.100 0.145 0.000 0.924 197 G HN 0.525 nan 8.290 nan 0.000 0.470 198 S N 0.395 116.159 115.700 0.107 0.000 2.569 198 S HA 0.414 4.884 4.470 -0.000 0.000 0.274 198 S C 1.311 175.989 174.600 0.130 0.000 1.353 198 S CA 1.151 59.400 58.200 0.081 0.000 1.023 198 S CB 0.074 63.307 63.200 0.054 0.000 0.876 198 S HN 2.282 nan 8.310 nan 0.000 0.540 199 G N 3.448 112.296 108.800 0.079 0.000 2.387 199 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.270 199 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.270 199 G C -0.108 174.852 174.900 0.101 0.000 0.957 199 G CA 0.941 46.097 45.100 0.093 0.000 1.352 199 G HN 1.180 nan 8.290 nan 0.000 0.457 200 Q N -2.426 117.335 119.800 -0.064 0.000 0.288 200 Q HA -0.098 4.242 4.340 -0.000 0.000 0.276 200 Q C -0.020 175.612 176.000 -0.614 0.000 1.091 200 Q CA 1.196 56.810 55.803 -0.315 0.000 0.225 200 Q CB -0.734 27.784 28.738 -0.366 0.000 5.637 200 Q HN 2.083 nan 8.270 nan 0.000 0.293 201 V N -0.872 118.518 119.914 -0.872 0.000 2.769 201 V HA 0.965 5.084 4.120 -0.000 0.000 0.312 201 V C -0.681 174.823 176.094 -0.983 0.000 1.061 201 V CA -0.509 61.352 62.300 -0.733 0.000 0.931 201 V CB 1.596 33.237 31.823 -0.304 0.000 1.010 201 V HN 0.630 nan 8.190 nan 0.000 0.433 202 F N 2.152 122.092 119.950 -0.016 0.000 2.726 202 F HA 0.841 5.368 4.527 -0.000 0.000 0.324 202 F C -0.841 174.945 175.800 -0.024 0.000 1.140 202 F CA -1.129 56.861 58.000 -0.017 0.000 0.964 202 F CB 1.661 40.651 39.000 -0.017 0.000 1.399 202 F HN 0.363 nan 8.300 nan 0.000 0.491 203 L N 1.253 122.600 121.223 0.207 0.000 2.325 203 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 203 L C -0.619 176.279 176.870 0.047 0.000 1.004 203 L CA -0.313 54.577 54.840 0.083 0.000 0.823 203 L CB 1.730 43.822 42.059 0.055 0.000 1.236 203 L HN 0.519 nan 8.230 nan 0.000 0.415 204 Q N 5.111 124.917 119.800 0.010 0.000 2.372 204 Q HA 0.408 4.748 4.340 -0.000 0.000 0.259 204 Q C -2.381 173.608 176.000 -0.018 0.000 0.993 204 Q CA -1.880 53.922 55.803 -0.002 0.000 0.854 204 Q CB 1.582 30.318 28.738 -0.003 0.000 1.231 204 Q HN 0.271 nan 8.270 nan 0.000 0.462 205 P HA -0.131 nan 4.420 nan 0.000 0.259 205 P C -0.121 177.215 177.300 0.059 0.000 1.163 205 P CA 0.662 63.786 63.100 0.040 0.000 0.760 205 P CB 0.413 32.203 31.700 0.150 0.000 0.762 206 L N 3.055 124.316 121.223 0.062 0.000 2.682 206 L HA 0.074 4.414 4.340 -0.000 0.000 0.240 206 L C 0.561 177.458 176.870 0.045 0.000 1.178 206 L CA 0.409 55.291 54.840 0.069 0.000 0.970 206 L CB -0.515 41.623 42.059 0.131 0.000 1.179 206 L HN 0.317 nan 8.230 nan 0.000 0.435 207 N N -0.389 118.339 118.700 0.046 0.000 2.841 207 N HA 0.258 4.998 4.740 -0.000 0.000 0.257 207 N C -1.998 173.478 175.510 -0.057 0.000 1.396 207 N CA -1.689 51.318 53.050 -0.072 0.000 0.823 207 N CB 1.110 39.434 38.487 -0.271 0.000 1.162 207 N HN -0.190 nan 8.380 nan 0.000 0.503 208 P HA -0.194 nan 4.420 nan 0.000 0.225 208 P C 1.006 178.289 177.300 -0.029 0.000 1.141 208 P CA 0.939 64.031 63.100 -0.013 0.000 0.774 208 P CB 0.240 31.929 31.700 -0.019 0.000 0.760 209 Q N -2.092 117.655 119.800 -0.088 0.000 2.437 209 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 209 Q C 0.042 176.012 176.000 -0.051 0.000 0.972 209 Q CA 0.838 56.576 55.803 -0.109 0.000 0.903 209 Q CB -0.112 28.510 28.738 -0.193 0.000 0.967 209 Q HN 0.310 nan 8.270 nan 0.000 0.486 210 Y N 1.385 121.667 120.300 -0.031 0.000 2.308 210 Y HA 0.241 4.790 4.550 -0.000 0.000 0.329 210 Y C -1.645 174.230 175.900 -0.043 0.000 1.111 210 Y CA -3.577 54.501 58.100 -0.038 0.000 1.179 210 Y CB 0.299 38.732 38.460 -0.045 0.000 1.201 210 Y HN 0.042 nan 8.280 nan 0.000 0.483 211 P HA 0.021 nan 4.420 nan 0.000 0.267 211 P C -0.401 176.902 177.300 0.004 0.000 1.200 211 P CA 0.064 63.185 63.100 0.035 0.000 0.772 211 P CB 0.851 32.551 31.700 0.001 0.000 0.855 212 M N 3.875 123.460 119.600 -0.025 0.000 2.464 212 M HA 0.530 5.010 4.480 -0.000 0.000 0.308 212 M C -1.227 175.038 176.300 -0.058 0.000 1.127 212 M CA -1.138 54.140 55.300 -0.037 0.000 0.913 212 M CB 1.517 34.091 32.600 -0.042 0.000 1.689 212 M HN 0.374 nan 8.290 nan 0.000 0.445 213 I N 2.361 122.921 120.570 -0.017 0.000 2.913 213 I HA 0.678 4.848 4.170 -0.000 0.000 0.302 213 I C -2.759 173.459 176.117 0.169 0.000 1.246 213 I CA -1.946 59.370 61.300 0.026 0.000 1.010 213 I CB 2.097 40.106 38.000 0.014 0.000 1.259 213 I HN 0.411 nan 8.210 nan 0.000 0.434 218 S N 0.721 116.428 115.700 0.012 0.000 2.446 218 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 218 S C 1.287 175.900 174.600 0.023 0.000 1.016 218 S CA 0.603 58.813 58.200 0.018 0.000 0.943 218 S CB -0.089 63.124 63.200 0.022 0.000 0.786 218 S HN 0.531 nan 8.310 nan 0.000 0.508 219 C N 3.115 122.428 119.300 0.023 0.000 2.500 219 C HA 0.733 5.193 4.460 -0.000 0.000 0.367 219 C C 0.550 175.555 174.990 0.026 0.000 1.283 219 C CA -0.575 58.462 59.018 0.031 0.000 2.456 219 C CB 0.513 28.274 27.740 0.035 0.000 2.457 219 C HN 0.457 nan 8.230 nan 0.000 0.632 220 S N 1.637 117.362 115.700 0.040 0.000 2.627 220 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 220 S C -1.222 173.406 174.600 0.047 0.000 1.127 220 S CA -0.635 57.587 58.200 0.038 0.000 0.863 220 S CB 1.410 64.637 63.200 0.045 0.000 1.121 220 S HN 1.225 nan 8.310 nan 0.000 0.479 221 V N 2.709 122.644 119.914 0.034 0.000 2.266 221 V HA 0.282 4.402 4.120 -0.000 0.000 0.266 221 V C 0.967 177.077 176.094 0.027 0.000 1.036 221 V CA -0.614 61.707 62.300 0.035 0.000 0.828 221 V CB -0.138 31.694 31.823 0.014 0.000 1.081 221 V HN 0.818 nan 8.190 nan 0.000 0.449 222 V N 2.360 122.303 119.914 0.047 0.000 2.221 222 V HA 0.118 4.238 4.120 -0.000 0.000 0.240 222 V C 1.483 177.574 176.094 -0.005 0.000 1.041 222 V CA 1.941 64.266 62.300 0.042 0.000 0.991 222 V CB -0.604 31.271 31.823 0.088 0.000 0.634 222 V HN 0.771 nan 8.190 nan 0.000 0.450 223 G N -0.879 107.916 108.800 -0.009 0.000 2.568 223 G HA2 0.586 4.546 3.960 -0.000 0.000 0.313 223 G HA3 0.586 4.546 3.960 -0.000 0.000 0.313 223 G C -1.187 173.647 174.900 -0.109 0.000 1.227 223 G CA -0.547 44.501 45.100 -0.087 0.000 0.979 223 G HN 0.231 nan 8.290 nan 0.000 0.486 224 K N 0.394 120.695 120.400 -0.166 0.000 2.292 224 K HA 0.546 4.865 4.320 -0.000 0.000 0.257 224 K C -0.659 175.835 176.600 -0.178 0.000 0.940 224 K CA -0.551 55.662 56.287 -0.124 0.000 0.811 224 K CB 2.074 34.519 32.500 -0.092 0.000 1.120 224 K HN 0.241 nan 8.250 nan 0.000 0.428 225 V N 5.843 125.690 119.914 -0.112 0.000 2.649 225 V HA 0.136 4.256 4.120 -0.000 0.000 0.292 225 V C 0.980 177.022 176.094 -0.088 0.000 1.055 225 V CA 0.019 62.231 62.300 -0.147 0.000 1.023 225 V CB 1.062 32.823 31.823 -0.103 0.000 0.992 225 V HN 0.891 nan 8.190 nan 0.000 0.480 226 I N 1.378 121.858 120.570 -0.149 0.000 4.730 226 I HA 0.821 4.991 4.170 -0.000 0.000 0.332 226 I C 0.359 176.412 176.117 -0.106 0.000 1.299 226 I CA 0.604 61.845 61.300 -0.098 0.000 1.294 226 I CB 0.606 38.543 38.000 -0.105 0.000 1.317 226 I HN 0.624 nan 8.210 nan 0.000 0.457 227 A N -0.011 122.714 122.820 -0.159 0.000 2.597 227 A HA 0.826 5.146 4.320 -0.000 0.000 0.292 227 A C -1.062 176.468 177.584 -0.090 0.000 1.057 227 A CA 0.061 52.035 52.037 -0.104 0.000 0.674 227 A CB 0.985 19.947 19.000 -0.064 0.000 1.278 227 A HN 0.299 nan 8.150 nan 0.000 0.416 228 S N 0.133 115.848 115.700 0.026 0.000 2.592 228 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 228 S C -1.254 173.418 174.600 0.119 0.000 1.169 228 S CA -0.131 58.128 58.200 0.098 0.000 0.958 228 S CB 0.835 63.983 63.200 -0.087 0.000 1.095 228 S HN 1.252 nan 8.310 nan 0.000 0.471 229 Q N 3.060 122.955 119.800 0.158 0.000 2.458 229 Q HA 0.569 4.909 4.340 -0.000 0.000 0.282 229 Q C -1.126 174.884 176.000 0.017 0.000 1.106 229 Q CA -1.086 54.768 55.803 0.084 0.000 0.814 229 Q CB 1.241 30.071 28.738 0.153 0.000 1.425 229 Q HN 0.661 nan 8.270 nan 0.000 0.437 230 W N 1.416 122.807 121.300 0.151 0.000 2.150 230 W HA 0.280 4.940 4.660 -0.000 0.000 0.341 230 W C -1.939 174.644 176.519 0.106 0.000 1.276 230 W CA -1.169 56.278 57.345 0.171 0.000 1.238 230 W CB 0.324 29.968 29.460 0.307 0.000 1.128 230 W HN 0.490 nan 8.180 nan 0.000 0.581 231 P HA -0.086 nan 4.420 nan 0.000 0.271 231 P C 0.560 177.994 177.300 0.223 0.000 1.233 231 P CA 0.077 63.305 63.100 0.212 0.000 0.789 231 P CB 0.661 32.484 31.700 0.205 0.000 0.951 232 E N 1.347 121.617 120.200 0.117 0.000 2.012 232 E HA -0.261 4.088 4.350 -0.000 0.000 0.197 232 E C 1.476 178.163 176.600 0.145 0.000 1.007 232 E CA 1.347 57.790 56.400 0.072 0.000 0.816 232 E CB -0.075 29.673 29.700 0.079 0.000 0.762 232 E HN 0.513 nan 8.360 nan 0.000 0.451 233 E N 0.023 120.317 120.200 0.156 0.000 2.481 233 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 233 E C 1.208 177.901 176.600 0.155 0.000 1.047 233 E CA 0.687 57.174 56.400 0.146 0.000 0.867 233 E CB -0.305 29.458 29.700 0.105 0.000 0.858 233 E HN 0.057 nan 8.360 nan 0.000 0.513 234 T N 0.968 115.639 114.554 0.194 0.000 3.438 234 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 234 T C -0.138 174.497 174.700 -0.109 0.000 1.199 234 T CA 0.713 62.842 62.100 0.047 0.000 1.019 234 T CB -0.432 68.450 68.868 0.023 0.000 0.942 234 T HN 0.144 nan 8.240 nan 0.000 0.562 235 F N -0.096 119.819 119.950 -0.058 0.000 1.997 235 F HA 0.491 5.017 4.527 -0.000 0.000 0.217 235 F C 1.810 177.585 175.800 -0.042 0.000 1.228 235 F CA -0.393 57.572 58.000 -0.057 0.000 1.297 235 F CB -0.606 38.375 39.000 -0.031 0.000 1.821 235 F HN 0.065 nan 8.300 nan 0.000 0.270 236 G N 0.000 108.933 108.800 0.222 0.000 5.446 236 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 236 G CA 0.000 45.160 45.100 0.099 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925